NDLI: Ab Initio Spectroscopic Investigation of Pharmacologically Relevant Chiral Molecules: The Cases of Avibactam, Cephems, and Idelalisib as Benchmarks for Antibiotics and Anticancer Drugs

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Ab Initio Spectroscopic Investigation of Pharmacologically Relevant Chiral Molecules: The Cases of Avibactam, Cephems, and Idelalisib as Benchmarks for Antibiotics and Anticancer Drugs

Content Provider	MDPI
Author	Molteni, Elena Onida, Giovanni Ceccarelli, Matteo Cappellini, Giancarlo
Copyright Year	2021
Description	The ability to accurately measure or predict several physicochemical properties of molecules which play a role as active substances in drugs can be of strategic importance for pharmacological applications, in addition to its possible interest in fundamental research. Chirality is a relevant feature in the characterization of drug molecules: enantiomers can show different pharmacological activity and adverse effects. The ability to separate stereoisomers and to assign their absolute configuration can thus be crucial. Circular dichroism (CD) spectra are a useful tool to distinguish between enantiomers. In this work we apply an in-house developed code, based on an efficient DFT approach for circular dichroism, to fully characterize the molecular optical properties in the case of few selected fundamental molecules for current medical and pharmaceutical research, namely avibactam, as representative of non $β$ -lactam inhibitors, two cephems (cefepime and cefoxitin), as examples of $β$ -lactam antibiotics, and idelalisib, as a recent relevant anticancer active substance to treat major leukemias. For the above molecules, in addition to their optical absorption spectra, we calculate their CD spectra within state-of-the-art computational techniques. We then investigate both the conformational and chemical sensitivity of absorption and CD spectra for the chosen molecules. The outcomes of the present research could be of fundamental importance to gain additional information on molecules involved in therapeutic protocols for severe diseases or in drug design.
Starting Page	601
e-ISSN	20738994
DOI	10.3390/sym13040601
Journal	Symmetry
Issue Number	4
Volume Number	13
Language	English
Publisher	MDPI
Publisher Date	2021-04-03
Access Restriction	Open
Subject Keyword	Symmetry Spectroscopy Circular Dichroism Molecular Chirality Ab Initio Calculation
Content Type	Text
Resource Type	Article

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